Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride | Zendy

Michæl Bühl | Zendy; Alain Chaumont | Zendy; Rachel Schurhammer | Zendy; Georges Wipff | Zendy

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Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride

Author(s) -

Michæl Bühl,

Alain Chaumont,

Rachel Schurhammer,

Georges Wipff

Publication year - 2005

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp0518299

Subject(s) - chemistry , neutron diffraction , ionic liquid , antibonding molecular orbital , hydrogen bond , charge density , molecular dynamics , chloride , computational chemistry , ion , ab initio , crystallography , ab initio quantum chemistry methods , chemical physics , atomic orbital , molecule , crystal structure , organic chemistry , physics , quantum mechanics , electron , catalysis

Density-functional-based Car-Parrinello molecular dynamics (CPMD) simulations have been performed for the ionic liquid 1,3-dimethylimidazolium chloride, [dmim]Cl, at 438 K. The local structure of the liquid is described in terms of various partial radial distribution functions and anisotropic spatial distributions, which reveal a significant extent of hydrogen bonding. The cation-anion distribution simulated with the BP86 functional is in qualitative agreement with the structural model derived from neutron diffraction data for the liquid, whereas the theoretical cation-cation distribution shows less satisfactory accord. Population analyses indicate noticeable charge transfer from anions to cations, and specific CH...Cl hydrogen bonds are characterized in terms of donor-acceptor interactions between lone pairs on Cl and antibonding sigma(CH) orbitals.

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